Re: [Wien] Mixer - Error, No feasible Pratt step

2018-11-01 Thread Laurence Marks
> > > I immediately tried and '*semicore band-ranges too large' **Error * > disappeared but it showed '*Mixer - Error, No feasible Pratt step'* Error. > This occurs when you try and run MSR1a and the RMTs are overlapping. You should check that the first line in your case.inm has "MSR1" not "MSR1a"

[Wien] Mixer - Error, No feasible Pratt step

2018-11-01 Thread Woohyeon Baek
Dear Technicians of WIEN2k,Hello, I am am user of WIEN2k v18.2.I have a problem of SCF calculations of my system. (The input and results are in below.)My system contains Gd, C and Mn atoms in slab cell.When I calculate the SCF cycle with DFT+U and DFTD3, it showed 'semicore band-ranges too large'